GENERAL INFO

Title: 000029031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1536.34368842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3409 0.4415 2.0373 2.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9939 -66.3877 -62.7977 3.7202 -4.3492 -1.3998

JOB |

Energies

Energy Value Units
SCF Done: -1536.34368629 Eh
Zero-point correction 0.103258 Eh
Thermal correction to Energy 0.111993 Eh
Thermal correction to Enthalpy 0.112937 Eh
Thermal correction to Gibbs Free Energy 0.068181 Eh
Sum of electronic and zero-point Energies -1536.240428 Eh
Sum of electronic and thermal Energies -1536.231693 Eh
Sum of electronic and thermal Enthalpies -1536.230749 Eh
Sum of electronic and thermal Free Energies -1536.275505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0619 0.5870 2.0281 2.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6003 -65.5515 -60.4179 2.7257 -3.4494 -2.2827

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